CID 162260109

C50H38BN2O2 — CID 162260109

IUPAC—
SMILESC.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Cc4ccccc4-5)ccc32)cc1
InChIInChI=1S/C31H21N.C18H13BNO2.CH4/c1-2-9-25(10-3-1)32-30-13-7-6-12-28(30)29-20-22(15-17-31(29)32)21-14-16-27-24(18-21)19-23-8-4-5-11-26(23)27;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13;/h1-18,20H,19H2;1-12,21H;1H4
InChIKeyAWTJIKPBFRTYAK-UHFFFAOYSA-N
MW709.68 g/mol
LogP12.35
Rot. Bonds5

About CID 162260109

CID 162260109 (PubChem CID 162260109) has the molecular formula C50H38BN2O2 and a molecular weight of 709.68 g/mol.

Molecular Properties

Compound NameCID 162260109
PubChem CID162260109
Molecular FormulaC50H38BN2O2
Molecular Weight709.68 g/mol
Exact Mass709.30
IUPAC Name—
SMILESC.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Cc4ccccc4-5)ccc32)cc1
InChIInChI=1S/C31H21N.C18H13BNO2.CH4/c1-2-9-25(10-3-1)32-30-13-7-6-12-28(30)29-20-22(15-17-31(29)32)21-14-16-27-24(18-21)19-23-8-4-5-11-26(23)27;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13;/h1-18,20H,19H2;1-12,21H;1H4
InChIKeyAWTJIKPBFRTYAK-UHFFFAOYSA-N
XLogP12.35
TPSA39.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.68
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[9-(9H-fluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 121241600
CID 167347929
CID 167347929
N-(9H-fluoren-2-yl)-9-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-2-amine;9-phenyl-N-(9-phenylcarbazol-2-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-2-amine
CID 164973496
3-[9-[3-(9H-fluoren-2-yl)naphthalen-1-yl]carbazol-3-yl]-9-phenylcarbazole
CID 126753402
CID 162206730
CID 162206730
N-[4-(9H-fluoren-2-yl)phenyl]-N-phenyl-2-(9-phenylcarbazol-3-yl)aniline
CID 143813917
9-[7-(9H-fluoren-2-yl)-9H-fluoren-2-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170285115
CID 159585625
CID 159585625
2-[9-(9H-fluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole
CID 121241625
CID 58536384
CID 58536384
3-[9-[2-(9H-fluoren-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 126753267
3-(18-chloro-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl)-9-phenylcarbazole
CID 146886402

Frequently Asked Questions

What is the IUPAC name of CID 162260109?
The IUPAC name of CID 162260109 (CID 162260109) is not available.
What is the SMILES notation for CID 162260109?
The canonical SMILES for CID 162260109 is C.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Cc4ccccc4-5)ccc32)cc1.
What is the InChIKey of CID 162260109?
The InChIKey is AWTJIKPBFRTYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N.C18H13BNO2.CH4/c1-2-9-25(10-3-1)32-30-13-7-6-12-28(30)29-20-22(15-17-31(29)32)21-14-16-27-24(18-21)19-23-8-4-5-11-26(23)27;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13;/h1-18,20H,19H2;1-12,21H;1H4.
What are the key properties of CID 162260109?
CID 162260109 has a molecular weight of 709.68 g/mol, XLogP of 12.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162260109 is sourced from PubChem (CID 162260109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).